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All results from a given calculation for GeH3CH3 (methyl germane)

using model chemistry: HF/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at HF/3-21G*
 hartrees
Energy at 0K-2106.650497
Energy at 298.15K-2106.656902
HF Energy-2106.650497
Nuclear repulsion energy118.942333
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3191 2880 11.49      
2 A1 2208 1993 79.27      
3 A1 1461 1319 9.91      
4 A1 918 829 211.03      
5 A1 630 569 15.08      
6 A2 156 141 0.00      
7 E 3266 2948 11.57      
7 E 3266 2948 11.57      
8 E 2196 1982 185.17      
8 E 2196 1982 185.17      
9 E 1639 1479 3.52      
9 E 1639 1479 3.52      
10 E 973 879 5.96      
10 E 973 879 5.96      
11 E 941 849 115.97      
11 E 941 849 115.97      
12 E 530 478 17.79      
12 E 530 478 17.79      

Unscaled Zero Point Vibrational Energy (zpe) 13826.9 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 12480.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at HF/3-21G*
ABC
1.77049 0.28065 0.28065

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.393
C2 0.000 0.000 -1.585
H3 0.000 1.454 0.933
H4 -1.259 -0.727 0.933
H5 1.259 -0.727 0.933
H6 0.000 -1.018 -1.959
H7 -0.881 0.509 -1.959
H8 0.881 0.509 -1.959

Atom - Atom Distances (Å)
  Ge1 C2 H3 H4 H5 H6 H7 H8
Ge11.97861.55051.55051.55052.56342.56342.5634
C21.97862.90752.90752.90751.08441.08441.0844
H31.55052.90752.51782.51783.80433.16763.1676
H41.55052.90752.51782.51783.16763.16763.8043
H51.55052.90752.51782.51783.16763.80433.1676
H62.56341.08443.80433.16763.16761.76301.7630
H72.56341.08443.16763.16763.80431.76301.7630
H82.56341.08443.16763.80433.16761.76301.7630

picture of methyl germane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Ge1 C2 H6 110.178 Ge1 C2 H7 110.178
Ge1 C2 H8 110.178 C2 Ge1 H3 110.357
C2 Ge1 H4 110.357 C2 Ge1 H5 110.357
H3 Ge1 H4 108.571 H3 Ge1 H5 108.571
H4 Ge1 H5 108.571 H6 C2 H7 108.756
H6 C2 H8 108.756 H7 C2 H8 108.756
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.308      
2 C -0.841      
3 H -0.034      
4 H -0.034      
5 H -0.034      
6 H 0.212      
7 H 0.212      
8 H 0.212      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.688 0.688
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.642 0.000 0.000
y 0.000 -27.642 0.000
z 0.000 0.000 -27.477
Traceless
 xyz
x -0.082 0.000 0.000
y 0.000 -0.082 0.000
z 0.000 0.000 0.165
Polar
3z2-r20.329
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.902 0.000 0.000
y 0.000 4.902 0.000
z 0.000 0.000 5.619


<r2> (average value of r2) Å2
<r2> 60.834
(<r2>)1/2 7.800